Band structure and magnetic properties of cubic crystals In_xGa_1-xN: Ab initio calculations

Abstract

Band structure of solid solutions InxGa1-xN with sphalerite structure and with considerable percentage of indium (x = 0,25; 0,5; 0,6; 0,7; 0,75; 0,9; 0,95; 0,97; 0,99; 1,0 ) is calculated using the density-functional theory (DFT) and the cluster version of the local coherent potential method within the frame of the multiple scattering theory. The electron structure of the ternary solutions of InxGa1-xN in sphalerite crystallographic modification is compared; the interpretation of their features is given. The concentration dependence on the energy gap for the entire variation range of the indium content in the solution is obtained. The spin polarization effect of the states of In, Ga, and N for the alloys with the considerable percentage of In, as well as the transition of the ternary solutions of In0.75Ga0.25N into the of magnetic semiconductor state is found out. The magnetic moments of In, Ga, and N atoms, and the saturation magnetization in InxGa1-xN semiconductor system are determined.

Keywords

• band structure
• magnetic moment
• valence band
• band gap
• density of electronic states
• зонная структура
• магнитный момент
• валентная зона
• ширина запрещённой полосы
• плотность электронных состояний